Standard InChI: InChI=1S/C21H16ClN5O2S/c1-29-14-6-7-17-15(8-14)16(10-23-17)18-9-19(24-21-25-20(28)11-30-21)27(26-18)13-4-2-12(22)3-5-13/h2-10,23H,11H2,1H3,(H,24,25,28)
Standard InChI Key: MQDCUKHEMZSKBW-UHFFFAOYSA-N
Associated Targets(Human)
BEAS-2B 690 Activities
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A549 127892 Activities
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SK-MEL-28 48833 Activities
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HCT-116 91556 Activities
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Associated Targets(non-human)
B16-F10 4610 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 437.91
Molecular Weight (Monoisotopic): 437.0713
AlogP: 4.53
#Rotatable Bonds: 4
Polar Surface Area: 84.30
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.57
CX Basic pKa: 0.89
CX LogP: 4.54
CX LogD: 4.31
Aromatic Rings: 4
Heavy Atoms: 30
QED Weighted: 0.49
Np Likeness Score: -1.10
References
1.Soni JP, Chilvery S, Sharma A, Reddy GN, Godugu C, Shankaraiah N.. (2023) Design, synthesis and in vitro cytotoxicity evaluation of indolo-pyrazoles grafted with thiazolidinone as tubulin polymerization inhibitors., 14 (3):[PMID:36970141][10.1039/d2md00442a]
